Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Population Structure”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 595 records · Page 33
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Grand-scale Atmospheric Imaging Apparatus (GAIA) and Wind LiDAR Multi-scale Measurements in the Atmospheric Surface Layer

Understanding the organization and dynamics of turbulence structures in the atmospheric surface layer (ASL) is important for fundamental and applied research in different fields, including weather prediction, snow settling, particle and pollutant transport, and wind energy. The main challenges associated with probing and modeling turbulence in the ASL are: i) the broad range of turbulent scales associated with the different eddies present in high Reynolds-number boundary layers ranging from the viscous scale ($\mathcal{O}$(mm)) up to large energy-containing structures ($\mathcal{O}$(km)); ii) the non-stationarity of the wind conditions and the variability associated with the daily cycle of the atmospheric stability; iii) the interactions among eddies of different sizes populating different layers of the ASL, which contribute to momentum, energy, and scalar turbulent fluxes. Creative and innovative measurement techniques are required to probe near-surface turbulence by generating spatio-temporally-resolved data in the proximity of the ground and, at the same time, covering the entire ASL height with large enough streamwise extent to characterize the dynamics of larger eddies evolving aloft. To this aim, the U.S. National Science Foundation sponsored the development of the Grand-scale Atmospheric Imaging Apparatus (GAIA) enabling super-large snow particle image velocimetry (SLPIV) in the near-surface region of the ASL. This inaugural version of GAIA provides a comprehensive measuring system by coupling SLPIV and two scanning Doppler LiDARs to probe the ASL at an unprecedented resolution. A field campaign performed in 2021–2022 and its preliminary results are presented herein elucidating new research opportunities enabled by the GAIA measuring system.

17 WIND ENERGY↗
DOE OSTI2026

Improving Building Footprint Extraction Using NAIP and 3DEP Lidar Derived Features with Deep Learning

Accurate building footprint extraction is critical for applications ranging from population estimation to disaster management. Although optical imagery provides detailed spectral information, it often struggles with shadows, occlusions, and background clutter in dense urban environments. Lidar data, by contrast, offer precise elevation and structural attributes but face challenges such as variable point density and noise. This study integrates multispectral imagery from the U.S. Department of Agriculture (USDA) National Agriculture Imagery Program (NAIP) with lidar-derived feature height and intensity from the U.S. Geological Survey (USGS) 3D Elevation Program (3DEP) to improve footprint extraction using a U-Net–based deep learning model. A six-band input stack (RGB, near-infrared, height, intensity) was developed, normalized, and tiled for training and evaluation against Microsoft Global Building Footprints (GBF). Results from the Houston, TX test site show that the six-band model achieved a precision of 0.86, recall of 0.88, F1 score of 0.87, and Intersection-over-Union (IoU) of 0.76, consistently outperforming four-band baselines by reducing false positives while maintaining sensitivity. Predictions on withheld Houston tiles confirmed strong within-region generalization, yielded a precision of 0.78, recall of 0.81, F1 score of 0.79, and IoU of 0.66. Qualitative analysis further revealed limitations stemming from both training label quality and vegetation–building confusion. These findings demonstrate the complementary value of integrating spectral and structural information for robust building footprint extraction and how domain adaptation strategies can be used to enhance cross-regional transferability.

Liu, Jung Kuan [United States Geological Survey (U↗
DOE OSTI2026

Spectroscopy and dynamics of the v = 1 levels derived from the OH(D) stretching modes in the I‾∙HDO complex using CW and time-resolved, resonant two-photon infrared excitation of the cryogenically cooled ions

The vibrational energy levels of the two isotopomers adopted by the I‾∙HDO ion-molecule complex occur such that the OH(D) stretching fundamentals span its dissociation energy, thus enabling a spectroscopic investigation of the dynamics displayed by a system prepared in the vicinity of the dissociation threshold. This regime is explored using infrared photoexcitation of the mass-selected complexes cooled in a cryogenic radiofrequency (Paul) ion trap. Survey spectra are obtained at modest resolution using two-color, IR-IR photodissociation with nanosecond lasers to establish the level structure and unimolecular decay dynamics of the v = 1 and 2 levels of the bound OH(D) oscillator. The v = 1 levels are prepared by fixed frequency excitation in the trap and the absorption spectra arising from this excited state are probed by photofragmentation of the complex with a second pulsed IR laser after a variable delay time (0 to 20 ms). The transitions to levels above the dissociation threshold for I‾ + HDO formation are observed to be sharp (~5 cm -1 FWHM). At low pressure, the bound OD (v = 1) population relaxes very slowly (~3 ms), consistent with resonant fluorescence in the IR. The collisional quenching rate constants of this level by the He buffer gas were estimated to be on the order 3 x 10 -12 cm 3 /s based on a crude Stern-Volmer analysis. Here, the rotational fine structure and linewidths (≲0.01 cm -1 FWHM) arising from transitions of the non-bonded OH stretch fundamental of the OD-bound isotopomer that lies just above the dissociation energy are determined using single photon photodissociation by excitation of the 10 K ions with a single-frequency, CW IR laser in the ion trap.

Cryogenic ion infrared spectroscopy↗
DOE OSTI2023

Water Structure and Dynamics Near the Surfaces of Silicalite-1

Zeolites are crystalline microporous aluminosilicates that are commonly used as industrial sorbents and membranes. Solvent structuring and dynamics near zeolite crystal surfaces are thought to influence interfacial transport and molecular recognition processes, as well as fundamental aspects of their crystallization from solution. Here, in this work, we use molecular dynamics (MD) simulations to investigate the behavior of interfacial water near the exposed (010), (100), and (101) crystal faces of silicalite-1, one of the most widely studied zeolites. The MD simulations reveal that water’s translational and orientational order is strongly influenced by the distinct corrugations, pore apertures, and functional group distributions presented on each surface. Specifically, we observe two distinct hydration layers near each surface. Water molecules in the contact layer are hydrogen bonded to two or three exposed surface silanol groups. The relative populations of water molecules that are doubly and triply hydrogen bonded to the surface strongly depend on the distribution of the exposed silanols. The interactions with exposed surface silanols also influence water’s local orientational order and distribution across each surface. We also show that the structuring of the solvent near the different faces of silicalite-1 strongly impacts the interfacial dynamics. The translational and orientational relaxation dynamics of water are slowest in the contact layers and correlate with structural ordering near each face.

42 ENGINEERING↗
DOE OSTI2025

An Ab Initio Electronic Structure Investigation of the Ground and Excited States of ScH + , YH + , and LaH +

Multireference configuration interaction (MRCI), Davidson-corrected MRCI (MRCI+Q), coupled-cluster singles, doubles, and perturbative triples [CCSD(T)], and frozen-core full configuration interaction (fcFCI) calculations were carried out using large, correlation-consistent basis sets to investigate the excited states of the Sc atom and the spin–free and spin–orbit coupled potential energy profiles, energetics, spectroscopic constants, and electron populations of low-lying states of MH + (M = Sc, Y, La). The core electron correlation effects, complete basis set effects, and spin–orbit coupling effects were also evaluated. The first four electronic states of all MH + are 1 2 Δ, 1 2 Σ + , 1 2 Π, and 2 2 Σ + with 1σ 2 1δ 1 , 1σ 2 2σ 1 , 1σ 2 1π 1 , and 1σ 2 3σ 1 single-reference electron configurations, respectively. These states of MH + can be represented by the M 2+ H – ionic structure. The ground states of ScH + , YH + , and LaH + are 1 2 Δ 3/2 , 1 2 Σ + 1/2 , and 1 2 Δ 3/2 with 55.45, 60.54, and 62.34 kcal/mol bond energies, respectively. The core electron correlation was found to be vital for gaining accurate predictions on the ground and excited state properties of MH + . The spin–orbit coupling effects are minor for ScH + but become substantial moving to YH + and LaH + . Overall, the results of this work are in good agreement with the limited set of experimental findings of MH + available in the literature and will be of use for future investigations. Furthermore, the theoretical approaches, findings, and trends reported here are expected to aid studies of similar species.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2022

Chemical Cartography with APOGEE: Mapping Disk Populations with a 2-process Model and Residual Abundances

We apply a novel statistical analysis to measurements of 16 elemental abundances in 34,410 Milky Way disk stars from the final data release (DR17) of APOGEE-2. Building on recent work, we fit median abundance ratio trends [X/Mg] versus [Mg/H] with a 2-process model, which decomposes abundance patterns into a "prompt" component tracing core-collapse supernovae and a "delayed" component tracing Type Ia supernovae. For each sample star, we fit the amplitudes of these two components, then compute the residuals Δ[X/H] from this two-parameter fit. The rms residuals range from ~0.01–0.03 dex for the most precisely measured APOGEE abundances to ~0.1 dex for Na, V, and Ce. The correlations of residuals reveal a complex underlying structure, including a correlated element group comprised of Ca, Na, Al, K, Cr, and Ce and a separate group comprised of Ni, V, Mn, and Co. Selecting stars poorly fit by the 2-process model reveals a rich variety of physical outliers and sometimes subtle measurement errors. Residual abundances allow for the comparison of populations controlled for differences in metallicity and [α/Fe]. Relative to the main disk (R = 3–13 kpc), we find nearly identical abundance patterns in the outer disk (R = 15–17 kpc), 0.05–0.2 dex depressions of multiple elements in LMC and Gaia Sausage/Enceladus stars, and wild deviations (0.4–1 dex) of multiple elements in ω Cen. The residual abundance analysis opens new opportunities for discovering chemically distinctive stars and stellar populations, for empirically constraining nucleosynthetic yields, and for testing chemical evolution models that include stochasticity in the production and redistribution of elements.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Ground and excited electronic structures of electride and alkalide units: The cases of Metal-Tren, -Azacryptand, and -TriPip222 complexes

A systematic electronic structure analysis was conducted for M(L) n molecular electrides and their corresponding alkalide units M(L) n @M' (M/M' = Na, K; L = Tren, Azacryptand, TriPip222; n = 1, 2). All complexes belong to the “superalkali” category due to their low ionization potentials. The saturated molecular electrides display M+(L) n - form with a greatly diffuse quasispherical electron cloud. They were identified as “superatoms” considering the contours of populating atomic-type molecular orbitals. The observed superatomic Aufbau order of M(Tren) 2 is 1S, 1P, 1D, 1F, 2S, 2P, and 1G and it is consistent with those of M(Azacryptand) and M(TriPip222) up to the analyzed 1F level. Their excitation energies decrease gradually moving from M(Tren) 2 to M(Azacryptand) and to M(TriPip222). The studied alkalide complexes carry [M(L) n ] + @M' - ionic structure and their dissociation energies vary in the sequence of K(L) n @Na > Na(L) n @Na > K(L) n @K > Na(L) n @K. Similar to molecular electrides, the anions of alkalide units occupy electrons in diffuse Rydberg-like orbitals. In this work, excited states of [M(L) n @M'] 0/+/- and their trends are also analyzed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Ion Pairing and Redissociaton in Low-Permittivity Electrolytes for Multivalent Battery Applications

Detailed speciation of electrolytes as a function of chemical system and concentration provides the foundation for understanding bulk transport as well as possible decomposition mechanisms. In particular, multivalent electrolytes have shown a strong coupling between anodic stability and solvation structure. Furthermore, solvents that are found to exhibit reasonable stability against alkaline-earth metals generally exhibit low permittivity, which typically increases the complexity of the electrolyte species. To improve our understanding of ionic population and associated transport in these important classes of electrolytes, the speciation of Mg(TFSI)2 in monoglyme and diglyme systems is studied via a multiscale thermodynamic model using first-principles calculations for ion association and molecular dynamics simulations for dielectric properties. The results are then compared to Raman and dielectric relaxation spectroscopies, which independently confirm the modeling insights. We find that the significant presence of free ions in the low-permittivity glymes in the concentration range from 0.02 to 0.6 M is well-explained by the low-permittivity redissociation hypothesis. Here, salt speciation is largely dictated by long-range electrostatics, which includes permittivity increases due to polar contact ion pairs. The present results suggest that other low-permittivity multivalent electrolytes may also reach high conductivities as a result of redissociation.

25 ENERGY STORAGE↗
DOE OSTI2020

Reconstruction of Electron and Ion Distribution Functions in a Magnetotail Reconnection Diffusion Region

In the diffusion region of magnetotail reconnection, particle distributions are highly structured, exhibiting triangular shapes and multiple striations that deviate dramatically from the Maxwellian distribution. Fully kinetic simulations have been demonstrated to be capable of producing the essential structures of the observed distribution functions, yet are computationally not feasible for 3D global simulations. The fluid models used for large-scale simulations, on the other hand, do not have the kinetic physics necessary for describing reconnection accurately. Our study aims to bridge fully kinetic and fluid simulations by quantifying the information required to capture the non-Maxwellian features in the distributions underlying the closures used in the fluid code. Here, we compare the results of fully kinetic simulations with observed electron velocity distributions in a magnetotail reconnection diffusion region and use the maximum entropy model to reconstruct electron and ion distributions using various numbers of moments obtained from the simulation. Our results indicate that using only local moments, the maximum entropy model can reproduce many of the features of the distributions: (1) the electron outflow distribution with a tilted triangular structure is reproduced with 21 or more moments in agreement with Ng et al. and (2) counterstreaming distributions can be captured with the 35-moment model when the separation in velocity space between the populations is large.

58 GEOSCIENCES↗
DOE OSTI2022

Physical characterization of fault rocks within the Opalinus Clay formation

Near-surface disposal of radioactive waste in shales is a promising option to safeguard the population and environment. However, natural faults intersecting these geological formations can potentially affect the long-term isolation of the repositories. This paper characterizes the physical properties and mineralogy of the internal fault core structure intersecting the Opalinus Clay formation, a host rock under investigation for nuclear waste storage at the Mont Terri Laboratory (Switzerland). We have performed porosity, density, microstructural and mineralogical measurements in different sections of the fault, including intact clays, scaly clays and fault gouge. Mercury intrusion porosimetry analysis reveal a gouge that has a pore network dominated by nanopores of less than 10 nm, yet a high-porosity (21%) and low grain density (2.62 g/cm 3 ) when compared to the intact rock (14.2%, and 2.69 g/cm 3 ). Thus, a more permeable internal fault core structure with respect to the surrounding rock is deduced. Further, we describe the OPA fault gouge as a discrete fault structure having the potential to act as a preferential, yet narrow, and localized channel for fluid-flow if compared to the surrounding rock. Since the fault gouge is limited to a millimetres-thick structure, we expect the barrier property of the geological formation is almost not affected.

58 GEOSCIENCES↗
DOE OSTI2023

Tailoring light-induced charge transfer and intersystem crossing in FeCO using time-dependent spin–orbit configuration interaction

Real-time (RT) electronic structure methods provide a natural framework for describing light–matter interactions in arbitrary time-dependent electromagnetic fields (EMF). Optically induced excited state transitions are of particular interest, which require tuned EMF to drive population transfer to and from the specific state(s) of interest. Intersystem crossing, or spin-flip, may be driven through shaped EMF or laser pulses. These transitions can result in long-lived “spin-trapped” excited states, which are especially useful for materials requiring charge separation or protracted excited state lifetimes. Time-dependent configuration interaction (TDCI) is unique among RT methods in that it may be implemented in a basis of eigenstates, allowing for rapid propagation of the time-dependent Schrödinger equation. The recent spin–orbit TDCI (TD-SOCI) enables a real-time description of spin-flip dynamics in an arbitrary EMF and, therefore, provides an ideal framework for rational pulse design. The present study explores the mechanism of multiple spin-flip pathways for a model transition metal complex, FeCO, using shaped pulses designed to drive controlled intersystem crossing and charge transfer. These results show that extremely tunable excited state dynamics can be achieved by considering the dipole transition matrix elements between the states of interest.

Chemistry↗
DOE OSTI2022

Conformer-Specific Dissociation Dynamics in Dimethyl Methylphosphonate Radical Cation

The dynamics of the dimethyl methylphosphonate (DMMP) radical cation after production by strong field adiabatic ionization have been investigated. Pump-probe experiments using strong field 1300 nm pulses to adiabatically ionize DMMP and a 800 nm non-ionizing probe induce coherent oscillations of the parent ion yield with a period of about 45 fs. The yields of two fragments, PO 2 C 2 H 7 + and PO 2 CH 4 + , oscillate approximately out of phase with the parent ion, but with a slight phase shift relative to each other. We use electronic structure theory and nonadiabatic surface hopping dynamics to understand the underlying dynamics. The results show that while the cation oscillates on the ground state along the P=O bond stretch coordinate, the probe excites population to higher electronic states that can lead to fragments PO 2 C 2 H 7 + and PO 2 CH 4 + . The computational results combined with the experimental observations indicate that the two conformers of DMMP that are populated under experimental conditions exhibit different dynamics after being excited to the higher electronic states of the cation leading to different dissociation products. These results highlight the potential usefulness of these pump-probe measurements as a tool to study conformer-specific dynamics in molecules of biological interest.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

The phase-space structure of dark matter haloes

ABSTRACT The phase space structure of dark matter haloes can be used to measure the mass of the halo, infer mass accretion rates, and probe the effects of modified gravity. Previous studies showed that the splashback radius can be measured in position space using a sharp drop in the density profile. Using N-body simulations, we model the distribution of the kinematically distinct infalling and orbiting populations of subhaloes and haloes. We show that the two are mixed spatially all the way to redge, which extends past the splashback radius defined by the drop in the spherically averaged density profile. This edge radius can be interpreted as a radius that contains a fixed fraction of the apocentres of dark matter particles. Our results highlight the possibility of measuring the outer boundary of a dark matter halo using its phase space structure and provide a firm theoretical foundation to the satellite galaxy model adopted in the companion paper, where we analysed the phase space distribution of Sloan Digital Sky Survey redMaPPer clusters.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

The Chemodynamics of the Stellar Populations in M31 from APOGEE Integrated-light Spectroscopy

We present an analysis of nearly 1000 near-infrared, integrated-light spectra from APOGEE in the inner ~7 kpc of M31. We utilize full-spectrum fitting with A-LIST simple stellar population spectral templates that represent a population of stars with the same age, [M/H], and [α/M]. With this, we determine the mean kinematics, metallicities, α abundances, and ages of the stellar populations of M31's bar, bulge, and inner disk (~4–7 kpc). We find a nonaxisymmetric velocity field in M31 resulting from the presence of a bar. The bulge of M31 is less metal-rich (mean [M/H] = $0.149$$^{+0.067}_{-0.081}$ dex) than the disk, features minima in metallicity on either side of the bar ([M/H] ~ -0.2), and is enhanced in α abundance (mean [α/M] = $0.281$$^{+0.035}_{-0.038}$). The disk of M31 within ~7 kpc is enhanced in both metallicity ([M/H] = $-0.023$$^{+0.050}_{-0.052}$) and α abundance ([α/M] = $0.274$$^{+0.020}_{-0.025}$). Both of these structural components are uniformly old at ≃12 Gyr. We find the mean metallicity increases with distance from the center of M31, with the steepest gradient along the disk major axis (0.043 ± 0.021 dex kpc -1 ). This gradient is the result of changing light contributions from the bulge and disk. The chemodynamics of stellar populations encodes information about a galaxy's chemical enrichment, star formation history, and merger history, allowing us to discuss new constraints on M31's formation. Our results provide a stepping stone between our understanding of the Milky Way and other external galaxies.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Decoding defect statistics from diffractograms via machine learning

Abstract Diffraction techniques can powerfully and nondestructively probe materials while maintaining high resolution in both space and time. Unfortunately, these characterizations have been limited and sometimes even erroneous due to the difficulty of decoding the desired material information from features of the diffractograms. Currently, these features are identified non-comprehensively via human intuition, so the resulting models can only predict a subset of the available structural information. In the present work we show (i) how to compute machine-identified features that fully summarize a diffractogram and (ii) how to employ machine learning to reliably connect these features to an expanded set of structural statistics. To exemplify this framework, we assessed virtual electron diffractograms generated from atomistic simulations of irradiated copper. When based on machine-identified features rather than human-identified features, our machine-learning model not only predicted one-point statistics (i.e. density) but also a two-point statistic (i.e. spatial distribution) of the defect population. Hence, this work demonstrates that machine-learning models that input machine-identified features significantly advance the state of the art for accurately and robustly decoding diffractograms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Machine learning uncovers independently regulated modules in the Bacillus subtilis transcriptome

The transcriptional regulatory network (TRN) of Bacillus subtilis coordinates cellular functions of fundamental interest, including metabolism, biofilm formation, and sporulation. Here, we use unsupervised machine learning to modularize the transcriptome and quantitatively describe regulatory activity under diverse conditions, creating an unbiased summary of gene expression. We obtain 83 independently modulated gene sets that explain most of the variance in expression and demonstrate that 76% of them represent the effects of known regulators. The TRN structure and its condition-dependent activity uncover putative or recently discovered roles for at least five regulons, such as a relationship between histidine utilization and quorum sensing. The TRN also facilitates quantification of population-level sporulation states. As this TRN covers the majority of the transcriptome and concisely characterizes the global expression state, it could inform research on nearly every aspect of transcriptional regulation in B. subtilis.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

In-beam γ-ray spectroscopy of 68 Fe from charge exchange on 68 Co projectiles

Excited states in the neutron-rich nucleus 68 Fe were populated using a 9 Be( 68 Co, 68 Fe + γ)X charge-exchange reaction at 95 MeV/u. The new γ-ray transitions reported here for the first time complement data from β-decay studies and nucleon knockout reactions. In comparison to shell-model calculations with the LNPS effective interaction, two candidate states for the $6$$^{+}_{1}$ level emerge. Here, the distinct population pattern of excited states and the magnitude of the cross section, σ inc = 0.51(6) mb, make this reaction a promising one for future in-beam γ -ray spectroscopy. Reaction calculations with nuclear structure input from a new, locally optimized Hamiltonian, f7j4a, together with general considerations for heavy-ion-induced charge-exchange reactions appear consistent with most of the observations, although challenges remain.

59 ≤ A ≤ 89↗
DOE OSTI2025

Supporting Information for manuscript: “A latitudinal gradient in S/G lignin monomer ratio driven by laccase in natural poplar variants”

Lignin composition plays a crucial role in plant structural integrity and environmental adaptation. However, the genetic and molecular mechanisms underlying natural variation in lignin composition remain poorly understood. This study investigates the syringyl-to-guaiacyl (S/G) lignin monomer ratio across a natural population of Populus trichocarpa spanning a latitudinal gradient along the Northwest coast of North America. By integrating biochemical, genomic, and geographic analysis, we identify key gene variants associated with S/G ratio differences. These datasets provide valuable insights into the evolutionary and functional genomics of lignin composition and serve as a resource for developing poplar variants optimized for forestry and bioenergy applications.

Poplar, lignin composition, laccases, latitude, ad↗